The Groningen research group of professor of theoretical and computational chemistry Shirin Faraji has developed a toolkit that drastically speeds up calculations on photochemical processes thanks to artificial intelligence.

The influence of light on a simple molecule like hydrogen is fairly easy to calculate. There’s sufficient knowledge about the atoms, the bonding between them, the electron structure and their behaviour when absorbing a photon. Once the molecules get bigger and contain different and larger atoms, the computational costs quickly become prohibitive, because you then have to go through all the possible interactions between the atoms to find an outcome. Artificial intelligence can help reduce the search space by cutting off unlikely paths. That can cut down the calculation time considerably.

‘My background is in theoretical chemistry’, says Faraji, who received a vidi grant from NWO for her work. ‘My interest in artificial intelligence developed while hiking. When you first hike a route, it takes a lot of time, because you hesitate at splits, take a wrong turn here or there, and so on. The next time you’re faster already and after a while it’s become a routine.’